REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2d7f_1_S DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 D N 1.106 121.497 120.400 -0.016 0.000 2.364 2 D HA 0.406 5.046 4.640 -0.000 0.000 0.236 2 D C 0.188 176.490 176.300 0.002 0.000 1.221 2 D CA 1.033 55.017 54.000 -0.027 0.000 0.891 2 D CB 0.520 41.265 40.800 -0.091 0.000 1.190 2 D HN 0.395 nan 8.370 nan 0.000 0.449 3 T N 1.744 116.310 114.554 0.019 0.000 2.770 3 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 3 T C -0.094 174.628 174.700 0.038 0.000 0.988 3 T CA -0.609 61.525 62.100 0.057 0.000 0.957 3 T CB 0.586 69.506 68.868 0.087 0.000 0.930 3 T HN 0.097 nan 8.240 nan 0.000 0.443 4 I N 3.821 124.414 120.570 0.038 0.000 2.433 4 I HA 0.476 4.645 4.170 -0.000 0.000 0.292 4 I C -0.292 175.897 176.117 0.120 0.000 1.001 4 I CA -0.908 60.385 61.300 -0.013 0.000 1.119 4 I CB 1.828 39.598 38.000 -0.384 0.000 1.289 4 I HN 0.300 nan 8.210 nan 0.000 0.438 5 V N 5.230 125.211 119.914 0.113 0.000 2.495 5 V HA 0.858 4.978 4.120 -0.000 0.000 0.298 5 V C 0.067 176.253 176.094 0.154 0.000 1.031 5 V CA -0.428 61.968 62.300 0.159 0.000 0.871 5 V CB 1.751 33.666 31.823 0.154 0.000 0.988 5 V HN 0.925 nan 8.190 nan 0.000 0.432 6 A N 4.179 127.121 122.820 0.204 0.000 2.572 6 A HA 0.873 5.192 4.320 -0.000 0.000 0.295 6 A C -1.319 176.416 177.584 0.251 0.000 1.072 6 A CA -0.560 51.600 52.037 0.205 0.000 0.691 6 A CB 2.092 21.188 19.000 0.159 0.000 1.291 6 A HN 0.583 nan 8.150 nan 0.000 0.404 7 V N 2.283 122.384 119.914 0.311 0.000 2.370 7 V HA 0.413 4.533 4.120 -0.000 0.000 0.279 7 V C 0.005 176.211 176.094 0.187 0.000 1.029 7 V CA -0.291 62.167 62.300 0.263 0.000 0.870 7 V CB 1.074 33.090 31.823 0.322 0.000 0.984 7 V HN 0.968 nan 8.190 nan 0.000 0.451 8 E N 5.252 125.514 120.200 0.105 0.000 2.179 8 E HA 0.611 4.961 4.350 -0.000 0.000 0.275 8 E C -1.442 175.105 176.600 -0.087 0.000 0.945 8 E CA -0.963 55.459 56.400 0.037 0.000 0.792 8 E CB 1.784 31.521 29.700 0.063 0.000 1.125 8 E HN 0.343 nan 8.360 nan 0.000 0.397 9 L N 3.456 124.580 121.223 -0.165 0.000 2.314 9 L HA 0.246 4.586 4.340 -0.000 0.000 0.275 9 L C -0.597 176.231 176.870 -0.070 0.000 1.068 9 L CA -0.226 54.374 54.840 -0.401 0.000 0.894 9 L CB 0.633 42.291 42.059 -0.667 0.000 1.275 9 L HN 0.634 nan 8.230 nan 0.000 0.432 10 D N 1.078 121.429 120.400 -0.083 0.000 2.396 10 D HA 0.148 4.788 4.640 -0.000 0.000 0.225 10 D C 1.157 177.469 176.300 0.021 0.000 1.121 10 D CA -0.025 53.898 54.000 -0.129 0.000 0.853 10 D CB 1.358 41.827 40.800 -0.551 0.000 1.043 10 D HN 0.579 nan 8.370 nan 0.000 0.500 11 T N 0.993 115.638 114.554 0.152 0.000 3.100 11 T HA 0.039 4.389 4.350 -0.000 0.000 0.253 11 T C 0.514 175.280 174.700 0.110 0.000 1.118 11 T CA 0.138 62.316 62.100 0.131 0.000 1.058 11 T CB -0.141 68.797 68.868 0.117 0.000 0.953 11 T HN 0.361 nan 8.240 nan 0.000 0.515 12 Y N 2.376 122.687 120.300 0.018 0.000 2.327 12 Y HA 0.469 5.019 4.550 -0.000 0.000 0.325 12 Y C -3.022 172.933 175.900 0.092 0.000 0.999 12 Y CA -3.007 55.105 58.100 0.021 0.000 1.195 12 Y CB 2.025 40.505 38.460 0.033 0.000 1.132 12 Y HN -0.055 nan 8.280 nan 0.000 0.455 13 P HA 0.158 nan 4.420 nan 0.000 0.275 13 P C -1.340 175.812 177.300 -0.247 0.000 1.276 13 P CA 0.108 63.072 63.100 -0.227 0.000 0.782 13 P CB 0.254 31.797 31.700 -0.263 0.000 0.851 14 N N 1.313 120.030 118.700 0.029 0.000 3.105 14 N HA 0.070 4.810 4.740 -0.000 0.000 0.256 14 N C 1.335 176.851 175.510 0.010 0.000 1.174 14 N CA -0.282 52.829 53.050 0.100 0.000 1.030 14 N CB 0.146 38.738 38.487 0.175 0.000 1.305 14 N HN 0.342 nan 8.380 nan 0.000 0.509 15 T N -2.287 112.242 114.554 -0.042 0.000 2.788 15 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 15 T C 1.592 176.267 174.700 -0.042 0.000 1.044 15 T CA 1.085 63.141 62.100 -0.073 0.000 1.139 15 T CB -0.211 68.605 68.868 -0.088 0.000 0.867 15 T HN 0.263 nan 8.240 nan 0.000 0.454 16 D N 2.793 123.187 120.400 -0.010 0.000 3.111 16 D HA -0.238 4.401 4.640 -0.000 0.000 0.190 16 D C 1.239 177.534 176.300 -0.008 0.000 1.141 16 D CA 2.106 56.108 54.000 0.003 0.000 0.888 16 D CB -0.513 40.308 40.800 0.035 0.000 0.905 16 D HN 0.852 nan 8.370 nan 0.000 0.497 17 I N -5.722 114.842 120.570 -0.010 0.000 3.569 17 I HA 0.583 4.752 4.170 -0.000 0.000 0.334 17 I C 1.096 177.185 176.117 -0.046 0.000 1.570 17 I CA 0.092 61.378 61.300 -0.024 0.000 1.082 17 I CB 0.866 38.860 38.000 -0.010 0.000 1.323 17 I HN 0.066 nan 8.210 nan 0.000 0.489 18 G N 0.236 108.998 108.800 -0.063 0.000 2.175 18 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 18 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 18 G C -0.145 174.672 174.900 -0.137 0.000 0.982 18 G CA 0.074 45.120 45.100 -0.091 0.000 0.641 18 G HN 0.479 nan 8.290 nan 0.000 0.527 19 D N 2.180 122.501 120.400 -0.132 0.000 2.449 19 D HA 0.380 5.020 4.640 -0.000 0.000 0.236 19 D C -1.330 174.740 176.300 -0.382 0.000 1.149 19 D CA -0.515 53.328 54.000 -0.262 0.000 0.878 19 D CB 0.902 41.638 40.800 -0.107 0.000 1.198 19 D HN 0.260 nan 8.370 nan 0.000 0.446 20 P HA 0.027 nan 4.420 nan 0.000 0.274 20 P C -0.126 176.704 177.300 -0.783 0.000 1.237 20 P CA -0.347 62.320 63.100 -0.721 0.000 0.793 20 P CB 0.534 31.680 31.700 -0.923 0.000 0.977 21 N N 1.100 119.361 118.700 -0.731 0.000 3.115 21 N HA 0.023 4.763 4.740 -0.000 0.000 0.305 21 N C -0.968 174.371 175.510 -0.285 0.000 1.305 21 N CA -0.288 52.515 53.050 -0.412 0.000 1.154 21 N CB -0.641 37.726 38.487 -0.199 0.000 1.454 21 N HN 0.321 nan 8.380 nan 0.000 0.551 22 Y N -3.579 116.728 120.300 0.011 0.000 2.717 22 Y HA 0.416 4.965 4.550 -0.000 0.000 0.345 22 Y C -3.162 172.854 175.900 0.194 0.000 1.187 22 Y CA -2.736 55.392 58.100 0.046 0.000 1.128 22 Y CB -0.221 38.267 38.460 0.047 0.000 1.360 22 Y HN -0.022 nan 8.280 nan 0.000 0.467 23 P HA 0.169 nan 4.420 nan 0.000 0.265 23 P C -0.774 176.873 177.300 0.578 0.000 1.193 23 P CA 0.906 64.193 63.100 0.312 0.000 0.765 23 P CB 0.185 31.901 31.700 0.026 0.000 0.823 24 H N 1.287 120.670 119.070 0.522 0.000 3.037 24 H HA 0.448 5.004 4.556 -0.000 0.000 0.355 24 H C -1.148 174.374 175.328 0.324 0.000 1.263 24 H CA -0.981 55.352 56.048 0.474 0.000 1.129 24 H CB 0.644 30.628 29.762 0.371 0.000 1.861 24 H HN 0.060 nan 8.280 nan 0.000 0.546 25 I N 1.217 121.909 120.570 0.204 0.000 2.428 25 I HA 0.558 4.728 4.170 -0.000 0.000 0.296 25 I C 0.915 177.118 176.117 0.143 0.000 0.985 25 I CA -0.026 61.259 61.300 -0.026 0.000 1.260 25 I CB 1.089 39.004 38.000 -0.140 0.000 1.389 25 I HN 0.853 nan 8.210 nan 0.000 0.484 26 G N 5.809 114.673 108.800 0.106 0.000 2.706 26 G HA2 0.691 4.651 3.960 -0.000 0.000 0.297 26 G HA3 0.691 4.651 3.960 -0.000 0.000 0.297 26 G C -1.265 173.695 174.900 0.099 0.000 1.403 26 G CA -0.495 44.687 45.100 0.136 0.000 0.954 26 G HN 0.397 nan 8.290 nan 0.000 0.500 27 I N 1.632 122.241 120.570 0.065 0.000 2.315 27 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 27 I C -0.938 175.186 176.117 0.012 0.000 1.006 27 I CA -0.615 60.727 61.300 0.070 0.000 1.265 27 I CB 1.667 39.720 38.000 0.089 0.000 1.387 27 I HN 0.203 nan 8.210 nan 0.000 0.475 28 D N 7.897 128.356 120.400 0.098 0.000 2.440 28 D HA 0.388 5.027 4.640 -0.000 0.000 0.239 28 D C -0.435 175.963 176.300 0.163 0.000 1.084 28 D CA -0.198 53.865 54.000 0.105 0.000 0.843 28 D CB 2.047 42.973 40.800 0.210 0.000 1.097 28 D HN 0.140 nan 8.370 nan 0.000 0.531 29 I N 2.552 123.180 120.570 0.098 0.000 2.388 29 I HA 0.148 4.318 4.170 -0.000 0.000 0.281 29 I C 0.797 176.993 176.117 0.132 0.000 1.046 29 I CA -0.546 60.841 61.300 0.144 0.000 1.187 29 I CB 0.431 38.527 38.000 0.160 0.000 1.351 29 I HN 0.444 nan 8.210 nan 0.000 0.472 30 K N 1.614 122.159 120.400 0.242 0.000 3.349 30 K HA -0.191 4.129 4.320 -0.000 0.000 0.310 30 K C 0.264 176.920 176.600 0.092 0.000 1.267 30 K CA 1.035 57.482 56.287 0.267 0.000 0.920 30 K CB -0.991 31.601 32.500 0.153 0.000 1.240 30 K HN 0.609 nan 8.250 nan 0.000 0.453 31 S N -0.768 114.766 115.700 -0.277 0.000 2.535 31 S HA 0.321 4.790 4.470 -0.000 0.000 0.272 31 S C 0.262 174.160 174.600 -1.169 0.000 1.149 31 S CA -0.433 57.300 58.200 -0.778 0.000 0.888 31 S CB 2.283 65.285 63.200 -0.331 0.000 1.110 31 S HN 0.062 nan 8.310 nan 0.000 0.463 32 V N 3.998 123.081 119.914 -1.385 0.000 3.078 32 V HA 0.136 4.256 4.120 -0.000 0.000 0.265 32 V C 0.899 176.848 176.094 -0.242 0.000 1.122 32 V CA 1.304 63.252 62.300 -0.588 0.000 1.141 32 V CB -0.592 31.075 31.823 -0.261 0.000 0.735 32 V HN 0.687 nan 8.190 nan 0.000 0.498 33 R N 1.270 121.612 120.500 -0.263 0.000 2.308 33 R HA 0.279 4.619 4.340 -0.000 0.000 0.325 33 R C 0.408 176.625 176.300 -0.138 0.000 1.161 33 R CA -0.078 55.931 56.100 -0.153 0.000 1.022 33 R CB 0.568 30.784 30.300 -0.140 0.000 1.091 33 R HN 0.302 nan 8.270 nan 0.000 0.497 34 S N 2.745 118.391 115.700 -0.090 0.000 2.558 34 S HA -0.011 4.459 4.470 -0.000 0.000 0.288 34 S C 1.199 175.704 174.600 -0.159 0.000 1.318 34 S CA -0.262 57.885 58.200 -0.088 0.000 1.056 34 S CB 0.726 63.920 63.200 -0.010 0.000 0.853 34 S HN 0.438 nan 8.310 nan 0.000 0.505 35 K N 1.302 121.533 120.400 -0.282 0.000 2.217 35 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 35 K C 0.360 176.746 176.600 -0.356 0.000 1.051 35 K CA 0.984 57.002 56.287 -0.450 0.000 0.952 35 K CB -0.067 31.785 32.500 -1.079 0.000 0.736 35 K HN 0.419 nan 8.250 nan 0.000 0.453 36 K N 0.110 120.357 120.400 -0.256 0.000 2.543 36 K HA 0.200 4.520 4.320 -0.000 0.000 0.255 36 K C -1.229 175.370 176.600 -0.001 0.000 0.934 36 K CA -0.296 55.942 56.287 -0.081 0.000 0.810 36 K CB 1.834 34.326 32.500 -0.013 0.000 1.315 36 K HN 0.044 nan 8.250 nan 0.000 0.433 37 T N -0.519 114.063 114.554 0.047 0.000 2.907 37 T HA 0.936 5.286 4.350 -0.000 0.000 0.290 37 T C -1.031 173.759 174.700 0.151 0.000 1.066 37 T CA -0.948 61.223 62.100 0.120 0.000 1.012 37 T CB 1.882 70.810 68.868 0.101 0.000 1.184 37 T HN 0.552 nan 8.240 nan 0.000 0.522 38 A N 1.001 123.950 122.820 0.214 0.000 2.520 38 A HA 0.713 5.033 4.320 -0.000 0.000 0.298 38 A C -0.447 177.307 177.584 0.283 0.000 1.051 38 A CA -1.024 51.130 52.037 0.195 0.000 0.690 38 A CB 1.485 20.564 19.000 0.130 0.000 1.281 38 A HN 1.040 nan 8.150 nan 0.000 0.402 39 K N 0.831 121.327 120.400 0.160 0.000 2.448 39 K HA 0.180 4.500 4.320 -0.000 0.000 0.278 39 K C -1.244 175.494 176.600 0.231 0.000 1.009 39 K CA 0.261 56.561 56.287 0.022 0.000 0.995 39 K CB 0.411 32.610 32.500 -0.502 0.000 0.917 39 K HN 0.640 nan 8.250 nan 0.000 0.481 40 W N 4.601 125.944 121.300 0.072 0.000 2.647 40 W HA 0.311 4.971 4.660 -0.000 0.000 0.328 40 W C -1.506 175.076 176.519 0.105 0.000 1.018 40 W CA -1.080 56.325 57.345 0.101 0.000 1.245 40 W CB 0.697 30.229 29.460 0.121 0.000 1.356 40 W HN 0.543 nan 8.180 nan 0.000 0.443 41 N N 5.696 124.328 118.700 -0.114 0.000 2.521 41 N HA 0.122 4.862 4.740 -0.000 0.000 0.236 41 N C 0.223 175.417 175.510 -0.526 0.000 1.067 41 N CA -0.287 52.607 53.050 -0.259 0.000 0.939 41 N CB 0.513 38.951 38.487 -0.082 0.000 1.201 41 N HN 0.256 nan 8.380 nan 0.000 0.511 42 M N 2.075 121.128 119.600 -0.912 0.000 2.246 42 M HA 0.036 4.515 4.480 -0.000 0.000 0.350 42 M C -0.539 175.497 176.300 -0.440 0.000 1.406 42 M CA 0.436 55.211 55.300 -0.876 0.000 1.089 42 M CB 0.088 32.044 32.600 -1.073 0.000 1.782 42 M HN 0.480 nan 8.290 nan 0.000 0.457 43 Q N 4.033 123.461 119.800 -0.619 0.000 2.421 43 Q HA 0.198 4.538 4.340 -0.000 0.000 0.242 43 Q C -0.561 175.235 176.000 -0.341 0.000 1.024 43 Q CA -0.351 55.065 55.803 -0.645 0.000 0.891 43 Q CB 0.325 28.424 28.738 -1.066 0.000 1.222 43 Q HN 0.610 nan 8.270 nan 0.000 0.483 44 N N 1.192 119.782 118.700 -0.184 0.000 2.359 44 N HA -0.008 4.732 4.740 -0.000 0.000 0.261 44 N C 1.008 176.490 175.510 -0.047 0.000 1.267 44 N CA 1.823 54.831 53.050 -0.070 0.000 0.864 44 N CB 0.325 38.781 38.487 -0.052 0.000 1.063 44 N HN 0.795 nan 8.380 nan 0.000 0.474 45 G N 1.797 110.609 108.800 0.020 0.000 2.184 45 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 45 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 45 G C -0.113 174.808 174.900 0.035 0.000 0.975 45 G CA 0.351 45.472 45.100 0.034 0.000 0.642 45 G HN 0.567 nan 8.290 nan 0.000 0.536 46 K N 0.336 120.744 120.400 0.013 0.000 2.118 46 K HA 0.570 4.890 4.320 -0.000 0.000 0.264 46 K C 0.463 177.163 176.600 0.167 0.000 1.000 46 K CA -0.678 55.638 56.287 0.049 0.000 0.929 46 K CB 1.794 34.245 32.500 -0.082 0.000 1.021 46 K HN 0.108 nan 8.250 nan 0.000 0.463 47 V N 2.074 122.053 119.914 0.108 0.000 2.405 47 V HA 0.242 4.362 4.120 -0.000 0.000 0.264 47 V C 0.878 176.882 176.094 -0.151 0.000 1.048 47 V CA -0.382 61.901 62.300 -0.028 0.000 0.966 47 V CB 0.654 32.469 31.823 -0.014 0.000 1.015 47 V HN 0.824 nan 8.190 nan 0.000 0.477 48 G N 3.370 111.698 108.800 -0.787 0.000 2.461 48 G HA2 0.625 4.584 3.960 -0.000 0.000 0.329 48 G HA3 0.625 4.584 3.960 -0.000 0.000 0.329 48 G C -0.536 173.681 174.900 -1.138 0.000 1.170 48 G CA -0.401 43.895 45.100 -1.339 0.000 0.935 48 G HN 0.554 nan 8.290 nan 0.000 0.492 49 T N 0.212 114.402 114.554 -0.608 0.000 2.841 49 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 49 T C -0.157 174.325 174.700 -0.365 0.000 0.991 49 T CA -0.100 61.765 62.100 -0.391 0.000 0.966 49 T CB 1.540 70.257 68.868 -0.252 0.000 0.962 49 T HN 0.878 nan 8.240 nan 0.000 0.438 50 A N 3.517 125.993 122.820 -0.574 0.000 2.318 50 A HA 0.726 5.046 4.320 -0.000 0.000 0.324 50 A C -0.657 176.513 177.584 -0.690 0.000 1.170 50 A CA -0.752 50.907 52.037 -0.630 0.000 0.810 50 A CB 0.676 19.057 19.000 -1.031 0.000 1.198 50 A HN 0.900 nan 8.150 nan 0.000 0.484 51 H N 1.546 120.515 119.070 -0.168 0.000 2.495 51 H HA 0.606 5.161 4.556 -0.000 0.000 0.348 51 H C -1.293 174.006 175.328 -0.049 0.000 1.113 51 H CA -0.266 55.730 56.048 -0.087 0.000 1.195 51 H CB 1.739 31.461 29.762 -0.066 0.000 1.521 51 H HN 0.496 nan 8.280 nan 0.000 0.509 52 I N 3.520 124.145 120.570 0.092 0.000 2.582 52 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 52 I C -0.428 175.736 176.117 0.079 0.000 1.066 52 I CA -0.223 61.142 61.300 0.109 0.000 1.053 52 I CB 2.182 40.260 38.000 0.130 0.000 1.241 52 I HN 0.386 nan 8.210 nan 0.000 0.421 53 I N 5.540 126.130 120.570 0.032 0.000 2.656 53 I HA 0.443 4.612 4.170 -0.000 0.000 0.292 53 I C -1.673 174.341 176.117 -0.171 0.000 1.144 53 I CA -0.806 60.435 61.300 -0.099 0.000 1.038 53 I CB 2.385 40.338 38.000 -0.078 0.000 1.244 53 I HN 0.463 nan 8.210 nan 0.000 0.420 54 Y N 5.682 125.628 120.300 -0.590 0.000 2.479 54 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 54 Y C -1.430 174.212 175.900 -0.430 0.000 1.055 54 Y CA -0.949 56.811 58.100 -0.566 0.000 1.023 54 Y CB 1.797 39.645 38.460 -1.020 0.000 1.287 54 Y HN 0.746 nan 8.280 nan 0.000 0.447 55 N N 0.157 118.308 118.700 -0.915 0.000 2.321 55 N HA 0.374 5.114 4.740 -0.000 0.000 0.290 55 N C -0.309 174.620 175.510 -0.967 0.000 1.212 55 N CA -0.262 52.354 53.050 -0.723 0.000 0.767 55 N CB 1.882 40.149 38.487 -0.367 0.000 1.494 55 N HN 0.402 nan 8.380 nan 0.000 0.479 56 S N -0.419 115.029 115.700 -0.419 0.000 2.561 56 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 56 S C 1.067 175.558 174.600 -0.181 0.000 0.977 56 S CA 0.453 58.545 58.200 -0.180 0.000 0.926 56 S CB -0.445 62.776 63.200 0.035 0.000 0.769 56 S HN 0.384 nan 8.310 nan 0.000 0.533 57 V N 1.544 121.327 119.914 -0.218 0.000 2.374 57 V HA 0.198 4.318 4.120 -0.000 0.000 0.241 57 V C 2.854 178.845 176.094 -0.171 0.000 1.034 57 V CA 1.527 63.734 62.300 -0.155 0.000 1.037 57 V CB -1.396 30.349 31.823 -0.130 0.000 0.682 57 V HN 0.589 nan 8.190 nan 0.000 0.463 58 G N -1.051 107.615 108.800 -0.224 0.000 2.448 58 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.218 58 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.218 58 G C 0.835 175.616 174.900 -0.198 0.000 1.135 58 G CA 0.560 45.543 45.100 -0.194 0.000 0.784 58 G HN 0.535 nan 8.290 nan 0.000 0.543 59 K N -0.978 119.239 120.400 -0.306 0.000 3.125 59 K HA -0.182 4.138 4.320 -0.000 0.000 0.268 59 K C 0.172 176.751 176.600 -0.035 0.000 1.078 59 K CA 0.513 56.706 56.287 -0.157 0.000 0.775 59 K CB -0.917 31.551 32.500 -0.053 0.000 1.253 59 K HN 0.436 nan 8.250 nan 0.000 0.486 60 R N 1.346 121.785 120.500 -0.101 0.000 2.476 60 R HA 0.342 4.682 4.340 -0.000 0.000 0.305 60 R C -1.371 175.008 176.300 0.131 0.000 0.965 60 R CA -0.881 55.223 56.100 0.007 0.000 0.867 60 R CB 0.988 31.257 30.300 -0.052 0.000 1.176 60 R HN 0.106 nan 8.270 nan 0.000 0.447 61 L N 3.071 124.466 121.223 0.287 0.000 2.264 61 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 61 L C -1.134 175.858 176.870 0.203 0.000 1.044 61 L CA 0.382 55.412 54.840 0.318 0.000 0.807 61 L CB 1.738 44.009 42.059 0.354 0.000 1.192 61 L HN 0.511 nan 8.230 nan 0.000 0.425 62 S N 3.597 119.380 115.700 0.138 0.000 2.526 62 S HA 0.957 5.427 4.470 -0.000 0.000 0.293 62 S C -0.834 173.828 174.600 0.104 0.000 1.092 62 S CA -0.408 57.852 58.200 0.100 0.000 0.980 62 S CB 1.801 65.025 63.200 0.041 0.000 1.048 62 S HN 0.937 nan 8.310 nan 0.000 0.483 63 A N 1.862 124.737 122.820 0.091 0.000 2.449 63 A HA 0.860 5.180 4.320 -0.000 0.000 0.302 63 A C -1.064 176.540 177.584 0.034 0.000 1.048 63 A CA -0.783 51.297 52.037 0.072 0.000 0.708 63 A CB 1.186 20.237 19.000 0.085 0.000 1.274 63 A HN 0.846 nan 8.150 nan 0.000 0.410 64 V N -0.174 119.756 119.914 0.028 0.000 2.789 64 V HA 0.830 4.950 4.120 -0.000 0.000 0.311 64 V C -0.556 175.511 176.094 -0.045 0.000 1.073 64 V CA -0.856 61.453 62.300 0.014 0.000 0.921 64 V CB 1.381 33.242 31.823 0.063 0.000 1.009 64 V HN 0.733 nan 8.190 nan 0.000 0.426 65 V N 2.759 122.612 119.914 -0.101 0.000 2.487 65 V HA 0.837 4.957 4.120 -0.000 0.000 0.298 65 V C 0.136 176.212 176.094 -0.030 0.000 1.028 65 V CA -0.047 62.159 62.300 -0.158 0.000 0.860 65 V CB 1.611 33.167 31.823 -0.445 0.000 0.991 65 V HN 1.230 nan 8.190 nan 0.000 0.427 66 S N 3.813 119.471 115.700 -0.070 0.000 2.632 66 S HA 0.878 5.348 4.470 -0.000 0.000 0.289 66 S C -1.518 172.960 174.600 -0.203 0.000 1.115 66 S CA -0.701 57.490 58.200 -0.014 0.000 0.889 66 S CB 2.089 65.317 63.200 0.047 0.000 1.116 66 S HN 0.424 nan 8.310 nan 0.000 0.486 67 Y N 0.088 120.443 120.300 0.092 0.000 2.570 67 Y HA 0.506 5.055 4.550 -0.000 0.000 0.345 67 Y C -1.916 174.000 175.900 0.027 0.000 1.014 67 Y CA -2.125 55.999 58.100 0.039 0.000 1.063 67 Y CB 1.593 40.090 38.460 0.062 0.000 1.272 67 Y HN 0.429 nan 8.280 nan 0.000 0.477 68 P HA -0.179 nan 4.420 nan 0.000 0.218 68 P C 0.808 178.160 177.300 0.087 0.000 1.146 68 P CA 1.701 64.861 63.100 0.099 0.000 0.813 68 P CB 0.179 31.924 31.700 0.075 0.000 0.778 69 N N -0.808 117.950 118.700 0.097 0.000 2.571 69 N HA -0.020 4.719 4.740 -0.000 0.000 0.189 69 N C 1.322 176.874 175.510 0.070 0.000 1.154 69 N CA 1.317 54.405 53.050 0.064 0.000 0.907 69 N CB -0.911 37.600 38.487 0.041 0.000 0.977 69 N HN 0.246 nan 8.380 nan 0.000 0.449 70 G N -0.485 108.372 108.800 0.094 0.000 2.238 70 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 70 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 70 G C -0.405 174.556 174.900 0.101 0.000 0.996 70 G CA 0.086 45.234 45.100 0.081 0.000 0.632 70 G HN 0.655 nan 8.290 nan 0.000 0.503 71 D N 1.428 121.908 120.400 0.133 0.000 2.425 71 D HA 0.529 5.169 4.640 -0.000 0.000 0.247 71 D C 0.507 176.931 176.300 0.207 0.000 1.147 71 D CA 1.058 55.148 54.000 0.151 0.000 0.879 71 D CB 0.907 41.792 40.800 0.141 0.000 1.179 71 D HN 0.810 nan 8.370 nan 0.000 0.456 72 S N 1.902 117.705 115.700 0.172 0.000 2.579 72 S HA 0.852 5.322 4.470 -0.000 0.000 0.272 72 S C -1.263 173.435 174.600 0.163 0.000 1.141 72 S CA -0.763 57.538 58.200 0.168 0.000 0.843 72 S CB 1.565 64.826 63.200 0.102 0.000 1.122 72 S HN 0.666 nan 8.310 nan 0.000 0.468 73 A N 1.314 124.225 122.820 0.152 0.000 2.435 73 A HA 0.905 5.225 4.320 -0.000 0.000 0.304 73 A C -0.469 177.145 177.584 0.051 0.000 1.064 73 A CA -0.757 51.357 52.037 0.129 0.000 0.727 73 A CB 1.772 20.898 19.000 0.210 0.000 1.284 73 A HN 0.914 nan 8.150 nan 0.000 0.415 74 T N 0.577 115.164 114.554 0.055 0.000 2.933 74 T HA 0.639 4.989 4.350 -0.000 0.000 0.305 74 T C -1.426 173.309 174.700 0.058 0.000 1.092 74 T CA -0.445 61.681 62.100 0.043 0.000 1.008 74 T CB 1.597 70.490 68.868 0.042 0.000 1.102 74 T HN 1.289 nan 8.240 nan 0.000 0.469 75 V N 1.700 121.652 119.914 0.063 0.000 3.012 75 V HA 0.840 4.960 4.120 -0.000 0.000 0.307 75 V C -1.414 174.743 176.094 0.105 0.000 1.166 75 V CA -0.252 62.101 62.300 0.088 0.000 0.974 75 V CB 2.538 34.417 31.823 0.093 0.000 1.040 75 V HN 0.955 nan 8.190 nan 0.000 0.428 76 S N 4.007 119.785 115.700 0.131 0.000 2.546 76 S HA 0.790 5.260 4.470 -0.000 0.000 0.274 76 S C -2.074 172.673 174.600 0.245 0.000 1.121 76 S CA -0.438 57.855 58.200 0.154 0.000 0.887 76 S CB 1.865 65.121 63.200 0.094 0.000 1.094 76 S HN 0.893 nan 8.310 nan 0.000 0.474 77 Y N 1.490 121.840 120.300 0.083 0.000 2.399 77 Y HA 0.340 4.890 4.550 -0.000 0.000 0.327 77 Y C -1.617 174.341 175.900 0.098 0.000 1.111 77 Y CA -1.010 57.140 58.100 0.083 0.000 1.047 77 Y CB 0.974 39.489 38.460 0.090 0.000 1.259 77 Y HN 0.542 nan 8.280 nan 0.000 0.434 78 D N 4.945 125.103 120.400 -0.402 0.000 2.401 78 D HA 0.374 5.014 4.640 -0.000 0.000 0.254 78 D C -0.802 175.135 176.300 -0.604 0.000 1.192 78 D CA 0.856 54.634 54.000 -0.370 0.000 0.885 78 D CB 1.433 42.072 40.800 -0.267 0.000 1.147 78 D HN 0.391 nan 8.370 nan 0.000 0.478 79 V N 2.278 122.063 119.914 -0.215 0.000 3.023 79 V HA 0.185 4.304 4.120 -0.000 0.000 0.294 79 V C -1.856 174.290 176.094 0.085 0.000 1.324 79 V CA -0.886 61.358 62.300 -0.094 0.000 0.979 79 V CB 2.685 34.534 31.823 0.043 0.000 1.093 79 V HN 0.366 nan 8.190 nan 0.000 0.434 80 D N 4.799 125.230 120.400 0.051 0.000 2.412 80 D HA 0.365 5.004 4.640 -0.000 0.000 0.224 80 D C 0.984 177.303 176.300 0.030 0.000 1.093 80 D CA -0.161 53.888 54.000 0.082 0.000 0.850 80 D CB 1.476 42.275 40.800 -0.002 0.000 1.046 80 D HN 0.545 nan 8.370 nan 0.000 0.507 81 L N 2.533 123.780 121.223 0.039 0.000 2.275 81 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 81 L C 1.305 178.145 176.870 -0.050 0.000 1.119 81 L CA 0.540 55.358 54.840 -0.036 0.000 0.790 81 L CB -0.023 41.910 42.059 -0.211 0.000 0.919 81 L HN 0.330 nan 8.230 nan 0.000 0.443 82 D N 0.253 120.496 120.400 -0.262 0.000 2.182 82 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 82 D C 1.557 177.500 176.300 -0.594 0.000 0.986 82 D CA 1.048 54.508 54.000 -0.901 0.000 0.847 82 D CB -0.242 40.073 40.800 -0.808 0.000 0.942 82 D HN 0.319 nan 8.370 nan 0.000 0.467 83 N N -0.382 118.172 118.700 -0.244 0.000 2.398 83 N HA 0.009 4.749 4.740 -0.000 0.000 0.188 83 N C 1.313 176.824 175.510 0.001 0.000 1.122 83 N CA 0.106 53.088 53.050 -0.114 0.000 0.866 83 N CB 1.034 39.475 38.487 -0.077 0.000 0.970 83 N HN 0.142 nan 8.380 nan 0.000 0.462 84 V N -0.202 119.740 119.914 0.047 0.000 2.948 84 V HA 0.244 4.364 4.120 -0.000 0.000 0.234 84 V C 0.866 177.072 176.094 0.187 0.000 1.205 84 V CA 0.284 62.652 62.300 0.113 0.000 1.234 84 V CB 0.416 32.304 31.823 0.109 0.000 1.020 84 V HN -0.002 nan 8.190 nan 0.000 0.491 85 L N 2.240 123.627 121.223 0.272 0.000 2.399 85 L HA 0.421 4.761 4.340 -0.000 0.000 0.265 85 L C -2.185 174.983 176.870 0.497 0.000 1.089 85 L CA -1.746 53.287 54.840 0.320 0.000 0.802 85 L CB 1.081 43.318 42.059 0.296 0.000 1.180 85 L HN 0.130 nan 8.230 nan 0.000 0.454 86 P HA -0.004 nan 4.420 nan 0.000 0.274 86 P C 0.007 177.209 177.300 -0.164 0.000 1.260 86 P CA -0.301 62.918 63.100 0.198 0.000 0.793 86 P CB 0.686 32.449 31.700 0.106 0.000 1.048 87 E N -0.043 119.766 120.200 -0.652 0.000 2.106 87 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 87 E C -0.380 175.807 176.600 -0.688 0.000 0.984 87 E CA 0.772 56.330 56.400 -1.402 0.000 0.806 87 E CB -0.033 28.874 29.700 -1.322 0.000 0.750 87 E HN 0.373 nan 8.360 nan 0.000 0.458 88 W N 0.678 121.799 121.300 -0.299 0.000 2.606 88 W HA 0.437 5.097 4.660 -0.000 0.000 0.332 88 W C -0.435 176.022 176.519 -0.103 0.000 1.052 88 W CA -0.794 56.454 57.345 -0.162 0.000 1.223 88 W CB 1.693 31.042 29.460 -0.185 0.000 1.383 88 W HN -0.104 nan 8.180 nan 0.000 0.524 89 V N 0.052 120.065 119.914 0.165 0.000 3.160 89 V HA 0.703 4.823 4.120 -0.000 0.000 0.310 89 V C -0.628 175.501 176.094 0.058 0.000 1.181 89 V CA -1.815 60.528 62.300 0.072 0.000 1.047 89 V CB 2.120 33.943 31.823 0.001 0.000 1.068 89 V HN 0.595 nan 8.190 nan 0.000 0.441 90 R N 0.271 120.758 120.500 -0.021 0.000 2.832 90 R HA 0.876 5.216 4.340 -0.000 0.000 0.271 90 R C -1.037 175.124 176.300 -0.233 0.000 0.996 90 R CA -0.564 55.491 56.100 -0.075 0.000 0.977 90 R CB 2.241 32.498 30.300 -0.071 0.000 1.168 90 R HN 1.019 nan 8.270 nan 0.000 0.482 91 V N -1.728 118.016 119.914 -0.284 0.000 2.864 91 V HA 1.011 5.131 4.120 -0.000 0.000 0.314 91 V C -0.134 175.722 176.094 -0.398 0.000 1.073 91 V CA -0.484 61.522 62.300 -0.491 0.000 0.956 91 V CB 1.803 33.310 31.823 -0.526 0.000 1.023 91 V HN 0.926 nan 8.190 nan 0.000 0.435 92 G N 1.802 110.063 108.800 -0.899 0.000 2.550 92 G HA2 0.609 4.569 3.960 -0.000 0.000 0.293 92 G HA3 0.609 4.569 3.960 -0.000 0.000 0.293 92 G C -1.941 172.411 174.900 -0.913 0.000 1.402 92 G CA -1.032 43.601 45.100 -0.779 0.000 0.784 92 G HN 0.893 nan 8.290 nan 0.000 0.482 93 L N 0.633 121.429 121.223 -0.711 0.000 2.329 93 L HA 0.771 5.111 4.340 -0.000 0.000 0.279 93 L C 0.120 176.931 176.870 -0.099 0.000 1.014 93 L CA -0.824 53.695 54.840 -0.534 0.000 0.814 93 L CB 2.000 43.507 42.059 -0.920 0.000 1.257 93 L HN 0.531 nan 8.230 nan 0.000 0.424 94 S N 1.358 117.015 115.700 -0.070 0.000 2.570 94 S HA 0.949 5.419 4.470 -0.000 0.000 0.286 94 S C -1.192 173.314 174.600 -0.156 0.000 1.099 94 S CA -0.269 57.859 58.200 -0.120 0.000 0.913 94 S CB 2.036 65.076 63.200 -0.266 0.000 1.085 94 S HN 0.778 nan 8.310 nan 0.000 0.480 95 A N 1.656 124.394 122.820 -0.137 0.000 2.612 95 A HA 0.877 5.197 4.320 -0.000 0.000 0.293 95 A C -0.840 176.694 177.584 -0.083 0.000 1.075 95 A CA -0.432 51.545 52.037 -0.099 0.000 0.680 95 A CB 1.291 20.237 19.000 -0.091 0.000 1.279 95 A HN 1.526 nan 8.150 nan 0.000 0.411 96 S N -0.560 115.108 115.700 -0.053 0.000 2.607 96 S HA 0.924 5.394 4.470 -0.000 0.000 0.273 96 S C -0.431 174.154 174.600 -0.025 0.000 1.148 96 S CA 0.075 58.248 58.200 -0.045 0.000 0.833 96 S CB 1.529 64.701 63.200 -0.048 0.000 1.130 96 S HN 2.181 nan 8.310 nan 0.000 0.470 97 T N -2.078 112.456 114.554 -0.032 0.000 2.901 97 T HA 0.923 5.273 4.350 -0.000 0.000 0.293 97 T C 0.326 174.990 174.700 -0.060 0.000 1.084 97 T CA -0.185 61.896 62.100 -0.032 0.000 1.008 97 T CB 1.300 70.157 68.868 -0.019 0.000 1.170 97 T HN 1.346 nan 8.240 nan 0.000 0.509 98 G N 0.023 108.768 108.800 -0.092 0.000 3.418 98 G HA2 0.450 4.409 3.960 -0.000 0.000 0.179 98 G HA3 0.450 4.409 3.960 -0.000 0.000 0.179 98 G C 0.419 175.202 174.900 -0.194 0.000 1.212 98 G CA -0.023 44.995 45.100 -0.136 0.000 0.935 98 G HN 0.804 nan 8.290 nan 0.000 0.716 99 L N -0.228 120.803 121.223 -0.321 0.000 2.046 99 L HA 0.265 4.605 4.340 -0.000 0.000 0.208 99 L C 0.573 177.114 176.870 -0.547 0.000 1.077 99 L CA 1.123 55.667 54.840 -0.493 0.000 0.747 99 L CB -0.787 40.839 42.059 -0.721 0.000 0.896 99 L HN 0.348 nan 8.230 nan 0.000 0.432 100 Y N 0.253 120.467 120.300 -0.143 0.000 2.519 100 Y HA 0.555 5.105 4.550 -0.000 0.000 0.324 100 Y C 0.375 176.225 175.900 -0.083 0.000 1.214 100 Y CA -1.127 56.919 58.100 -0.090 0.000 1.260 100 Y CB 0.666 39.063 38.460 -0.105 0.000 1.311 100 Y HN 0.036 nan 8.280 nan 0.000 0.505 101 K N -0.050 120.444 120.400 0.157 0.000 2.522 101 K HA 0.755 5.075 4.320 -0.000 0.000 0.275 101 K C -1.763 174.885 176.600 0.079 0.000 1.006 101 K CA -1.036 55.298 56.287 0.078 0.000 0.890 101 K CB 3.337 35.871 32.500 0.056 0.000 1.475 101 K HN 0.790 nan 8.250 nan 0.000 0.441 102 E N -0.333 119.904 120.200 0.062 0.000 2.396 102 E HA 0.141 4.491 4.350 -0.000 0.000 0.280 102 E C -1.273 175.364 176.600 0.063 0.000 1.065 102 E CA -1.023 55.419 56.400 0.070 0.000 0.831 102 E CB 1.273 31.022 29.700 0.082 0.000 1.272 102 E HN 0.683 nan 8.360 nan 0.000 0.443 103 T N -0.136 114.462 114.554 0.073 0.000 2.888 103 T HA 0.212 4.562 4.350 -0.000 0.000 0.301 103 T C -0.061 174.695 174.700 0.092 0.000 1.001 103 T CA -0.310 61.833 62.100 0.072 0.000 1.147 103 T CB -0.166 68.751 68.868 0.082 0.000 0.931 103 T HN 0.514 nan 8.240 nan 0.000 0.541 104 N N 1.877 120.613 118.700 0.059 0.000 2.908 104 N HA 0.212 4.952 4.740 -0.000 0.000 0.316 104 N C -0.828 174.711 175.510 0.049 0.000 1.619 104 N CA -0.460 52.624 53.050 0.058 0.000 1.045 104 N CB 0.722 39.211 38.487 0.004 0.000 1.357 104 N HN 0.593 nan 8.380 nan 0.000 0.501 105 T N 1.501 116.118 114.554 0.105 0.000 2.761 105 T HA 0.246 4.596 4.350 -0.000 0.000 0.296 105 T C 0.294 175.074 174.700 0.134 0.000 0.934 105 T CA -0.149 61.999 62.100 0.081 0.000 1.091 105 T CB 0.733 69.660 68.868 0.098 0.000 0.896 105 T HN 0.105 nan 8.240 nan 0.000 0.515 106 I N 4.973 125.564 120.570 0.035 0.000 2.315 106 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 106 I C 0.440 176.678 176.117 0.201 0.000 1.006 106 I CA -0.533 60.833 61.300 0.110 0.000 1.265 106 I CB 1.340 39.279 38.000 -0.101 0.000 1.387 106 I HN 0.509 nan 8.210 nan 0.000 0.475 107 L N 4.545 125.976 121.223 0.346 0.000 2.463 107 L HA 0.129 4.469 4.340 -0.000 0.000 0.219 107 L C 0.857 178.058 176.870 0.552 0.000 1.088 107 L CA 0.644 55.716 54.840 0.387 0.000 0.849 107 L CB -0.340 41.866 42.059 0.245 0.000 1.012 107 L HN 0.800 nan 8.230 nan 0.000 0.468 108 S N -2.724 113.346 115.700 0.616 0.000 2.552 108 S HA 0.549 5.019 4.470 -0.000 0.000 0.272 108 S C -2.125 172.935 174.600 0.766 0.000 1.150 108 S CA -0.739 57.804 58.200 0.572 0.000 0.849 108 S CB 1.611 65.005 63.200 0.324 0.000 1.113 108 S HN 0.082 nan 8.310 nan 0.000 0.458 109 W N 2.730 124.333 121.300 0.505 0.000 3.651 109 W HA 0.627 5.287 4.660 -0.000 0.000 0.322 109 W C -1.310 175.443 176.519 0.391 0.000 1.132 109 W CA -0.205 57.473 57.345 0.554 0.000 1.277 109 W CB 1.316 31.241 29.460 0.776 0.000 1.249 109 W HN 1.275 nan 8.180 nan 0.000 0.448 110 S N 4.178 119.964 115.700 0.143 0.000 2.599 110 S HA 0.921 5.391 4.470 -0.000 0.000 0.294 110 S C -1.482 172.820 174.600 -0.496 0.000 1.094 110 S CA -0.699 57.283 58.200 -0.363 0.000 0.931 110 S CB 2.950 66.067 63.200 -0.139 0.000 1.093 110 S HN 0.730 nan 8.310 nan 0.000 0.488 111 F N 0.222 119.501 119.950 -1.120 0.000 2.635 111 F HA 0.592 5.119 4.527 -0.000 0.000 0.314 111 F C -1.539 173.882 175.800 -0.632 0.000 1.119 111 F CA -0.024 57.425 58.000 -0.917 0.000 1.000 111 F CB 1.795 39.995 39.000 -1.333 0.000 1.278 111 F HN 0.737 nan 8.300 nan 0.000 0.446 112 T N 3.888 117.833 114.554 -1.015 0.000 2.879 112 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 112 T C -1.219 172.924 174.700 -0.928 0.000 0.993 112 T CA -0.683 61.001 62.100 -0.694 0.000 0.975 112 T CB 1.637 70.324 68.868 -0.301 0.000 0.981 112 T HN 0.569 nan 8.240 nan 0.000 0.439 113 S N 2.537 117.899 115.700 -0.564 0.000 2.513 113 S HA 0.689 5.159 4.470 -0.000 0.000 0.299 113 S C -1.151 173.420 174.600 -0.048 0.000 1.087 113 S CA -0.855 57.237 58.200 -0.180 0.000 1.012 113 S CB 0.477 63.751 63.200 0.123 0.000 1.044 113 S HN 0.498 nan 8.310 nan 0.000 0.485 114 K N 2.778 123.174 120.400 -0.006 0.000 2.422 114 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 114 K C -1.770 174.832 176.600 0.003 0.000 0.933 114 K CA -0.860 55.422 56.287 -0.008 0.000 0.798 114 K CB 2.047 34.527 32.500 -0.034 0.000 1.238 114 K HN 0.398 nan 8.250 nan 0.000 0.428 115 L N 2.804 124.018 121.223 -0.015 0.000 2.345 115 L HA 0.321 4.661 4.340 -0.000 0.000 0.274 115 L C -0.878 175.975 176.870 -0.028 0.000 0.999 115 L CA -0.251 54.563 54.840 -0.043 0.000 0.849 115 L CB 0.976 42.964 42.059 -0.119 0.000 1.220 115 L HN 0.427 nan 8.230 nan 0.000 0.422 116 K N 2.742 123.128 120.400 -0.024 0.000 2.347 116 K HA 0.432 4.751 4.320 -0.000 0.000 0.262 116 K C 0.229 176.818 176.600 -0.019 0.000 1.052 116 K CA -0.314 55.960 56.287 -0.022 0.000 0.946 116 K CB 1.128 33.608 32.500 -0.033 0.000 1.220 116 K HN 0.650 nan 8.250 nan 0.000 0.450 117 S N 1.884 117.578 115.700 -0.010 0.000 2.634 117 S HA 0.117 4.586 4.470 -0.000 0.000 0.261 117 S C 1.051 175.646 174.600 -0.008 0.000 1.271 117 S CA -0.536 57.663 58.200 -0.002 0.000 0.985 117 S CB 0.659 63.867 63.200 0.014 0.000 0.968 117 S HN 0.488 nan 8.310 nan 0.000 0.568 118 N N 1.284 119.984 118.700 -0.001 0.000 2.104 118 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 118 N C 1.838 177.345 175.510 -0.005 0.000 1.024 118 N CA 1.608 54.655 53.050 -0.004 0.000 0.853 118 N CB -0.978 37.513 38.487 0.007 0.000 1.008 118 N HN 0.675 nan 8.380 nan 0.000 0.424 119 S N -0.188 115.517 115.700 0.009 0.000 2.465 119 S HA -0.051 4.419 4.470 -0.000 0.000 0.241 119 S C 0.188 174.799 174.600 0.018 0.000 1.000 119 S CA 0.642 58.853 58.200 0.019 0.000 0.964 119 S CB -0.065 63.154 63.200 0.033 0.000 0.763 119 S HN 0.395 nan 8.310 nan 0.000 0.512 120 T N 1.159 115.712 114.554 -0.003 0.000 0.679 120 T HA -0.076 4.274 4.350 -0.000 0.000 0.761 120 T C -0.230 174.499 174.700 0.048 0.000 0.989 120 T CA -0.033 62.043 62.100 -0.039 0.000 4.013 120 T CB -1.018 67.847 68.868 -0.005 0.000 2.270 120 T HN 0.484 nan 8.240 nan 0.000 0.397 121 H N -0.553 118.516 119.070 -0.001 0.000 3.641 121 H HA -0.135 4.421 4.556 -0.000 0.000 0.193 121 H C 0.605 175.935 175.328 0.003 0.000 1.013 121 H CA 1.735 57.782 56.048 -0.002 0.000 1.212 121 H CB -0.709 29.053 29.762 -0.001 0.000 1.089 121 H HN 0.832 nan 8.280 nan 0.000 0.339 122 E N 2.023 122.271 120.200 0.080 0.000 2.392 122 E HA 0.099 4.449 4.350 -0.000 0.000 0.307 122 E C 0.005 176.628 176.600 0.039 0.000 1.505 122 E CA -0.006 56.431 56.400 0.062 0.000 1.716 122 E CB 0.053 29.785 29.700 0.053 0.000 1.450 122 E HN 0.196 nan 8.360 nan 0.000 0.484 123 T N 1.972 116.549 114.554 0.039 0.000 2.834 123 T HA 0.105 4.455 4.350 -0.000 0.000 0.298 123 T C 0.232 174.955 174.700 0.038 0.000 0.966 123 T CA -0.313 61.802 62.100 0.025 0.000 1.141 123 T CB 0.260 69.139 68.868 0.018 0.000 0.905 123 T HN 0.118 nan 8.240 nan 0.000 0.535 124 N N 1.946 120.668 118.700 0.036 0.000 2.479 124 N HA 0.655 5.395 4.740 -0.000 0.000 0.285 124 N C -0.621 174.916 175.510 0.045 0.000 1.075 124 N CA -0.428 52.656 53.050 0.056 0.000 0.967 124 N CB 1.387 39.920 38.487 0.076 0.000 1.137 124 N HN 0.789 nan 8.380 nan 0.000 0.472 125 A N 1.227 124.084 122.820 0.062 0.000 2.475 125 A HA 0.724 5.044 4.320 -0.000 0.000 0.301 125 A C -1.612 176.029 177.584 0.095 0.000 1.059 125 A CA -0.542 51.526 52.037 0.053 0.000 0.710 125 A CB 1.141 20.153 19.000 0.020 0.000 1.288 125 A HN 0.526 nan 8.150 nan 0.000 0.408 126 L N 1.426 122.710 121.223 0.103 0.000 2.385 126 L HA 0.808 5.148 4.340 -0.000 0.000 0.273 126 L C -0.971 175.944 176.870 0.075 0.000 0.990 126 L CA -0.142 54.785 54.840 0.146 0.000 0.821 126 L CB 1.885 44.099 42.059 0.258 0.000 1.279 126 L HN 0.917 nan 8.230 nan 0.000 0.412 127 H N 4.046 123.072 119.070 -0.074 0.000 2.759 127 H HA 0.693 5.249 4.556 -0.000 0.000 0.354 127 H C -1.744 173.449 175.328 -0.225 0.000 1.074 127 H CA -0.704 55.201 56.048 -0.238 0.000 1.226 127 H CB 1.324 30.959 29.762 -0.212 0.000 1.648 127 H HN 0.477 nan 8.280 nan 0.000 0.529 128 F N 3.009 122.324 119.950 -1.058 0.000 2.588 128 F HA 0.621 5.148 4.527 -0.000 0.000 0.314 128 F C -1.467 173.559 175.800 -1.291 0.000 1.069 128 F CA -1.353 55.933 58.000 -1.191 0.000 0.931 128 F CB 1.769 39.992 39.000 -1.294 0.000 1.260 128 F HN 0.552 nan 8.300 nan 0.000 0.465 129 M N 3.673 122.771 119.600 -0.838 0.000 2.263 129 M HA 0.584 5.064 4.480 -0.000 0.000 0.295 129 M C -2.397 173.563 176.300 -0.565 0.000 1.028 129 M CA -0.468 54.494 55.300 -0.563 0.000 0.921 129 M CB 1.657 34.102 32.600 -0.257 0.000 1.601 129 M HN 0.678 nan 8.290 nan 0.000 0.440 130 F N 3.967 123.893 119.950 -0.040 0.000 2.382 130 F HA 0.430 4.956 4.527 -0.000 0.000 0.361 130 F C 0.772 176.445 175.800 -0.211 0.000 1.109 130 F CA -0.708 57.141 58.000 -0.252 0.000 1.031 130 F CB 0.801 39.453 39.000 -0.582 0.000 1.234 130 F HN 0.585 nan 8.300 nan 0.000 0.445 131 N N 1.710 120.398 118.700 -0.020 0.000 2.254 131 N HA 0.038 4.778 4.740 -0.000 0.000 0.190 131 N C -0.285 175.222 175.510 -0.005 0.000 1.107 131 N CA 0.363 53.430 53.050 0.027 0.000 0.869 131 N CB 0.691 39.208 38.487 0.049 0.000 0.983 131 N HN 0.626 nan 8.380 nan 0.000 0.487 132 Q N -0.095 119.630 119.800 -0.125 0.000 2.263 132 Q HA 0.314 4.654 4.340 -0.000 0.000 0.262 132 Q C -1.675 174.228 176.000 -0.162 0.000 0.984 132 Q CA -0.396 55.385 55.803 -0.036 0.000 0.813 132 Q CB 1.544 30.303 28.738 0.035 0.000 1.299 132 Q HN -0.058 nan 8.270 nan 0.000 0.428 133 F N 1.081 121.106 119.950 0.125 0.000 2.421 133 F HA 0.484 5.011 4.527 -0.000 0.000 0.337 133 F C 0.649 176.477 175.800 0.047 0.000 1.105 133 F CA -0.378 57.658 58.000 0.061 0.000 1.049 133 F CB 1.820 40.834 39.000 0.024 0.000 1.139 133 F HN 0.371 nan 8.300 nan 0.000 0.479 134 S N 1.276 117.086 115.700 0.183 0.000 2.621 134 S HA 0.457 4.927 4.470 -0.000 0.000 0.302 134 S C 0.659 175.312 174.600 0.088 0.000 1.093 134 S CA -1.029 57.238 58.200 0.111 0.000 1.017 134 S CB 2.053 65.298 63.200 0.075 0.000 1.077 134 S HN 0.645 nan 8.310 nan 0.000 0.517 135 K N 0.326 120.762 120.400 0.060 0.000 2.074 135 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 135 K C 0.030 176.645 176.600 0.026 0.000 1.048 135 K CA 1.993 58.304 56.287 0.039 0.000 0.926 135 K CB -0.126 32.391 32.500 0.029 0.000 0.713 135 K HN 0.779 nan 8.250 nan 0.000 0.444 136 D N -0.261 120.152 120.400 0.023 0.000 2.473 136 D HA 0.087 4.727 4.640 -0.000 0.000 0.253 136 D C -1.577 174.726 176.300 0.006 0.000 1.233 136 D CA -0.535 53.469 54.000 0.007 0.000 0.908 136 D CB 1.158 41.958 40.800 -0.000 0.000 1.170 136 D HN -0.191 nan 8.370 nan 0.000 0.558 137 Q N 3.718 123.518 119.800 0.000 0.000 2.932 137 Q HA 0.251 4.591 4.340 -0.000 0.000 0.248 137 Q C -0.092 175.888 176.000 -0.034 0.000 0.982 137 Q CA -0.528 55.276 55.803 0.003 0.000 0.730 137 Q CB 0.817 29.571 28.738 0.026 0.000 1.249 137 Q HN 0.262 nan 8.270 nan 0.000 0.476 138 K N 1.020 121.382 120.400 -0.063 0.000 2.442 138 K HA -0.069 4.251 4.320 -0.000 0.000 0.198 138 K C -0.027 176.424 176.600 -0.249 0.000 1.042 138 K CA 0.980 57.182 56.287 -0.141 0.000 0.958 138 K CB 0.418 32.818 32.500 -0.166 0.000 0.766 138 K HN 0.631 nan 8.250 nan 0.000 0.474 139 D N -0.376 119.924 120.400 -0.168 0.000 2.349 139 D HA 0.013 4.653 4.640 -0.000 0.000 0.214 139 D C 0.466 176.658 176.300 -0.180 0.000 1.063 139 D CA -0.056 53.792 54.000 -0.253 0.000 0.847 139 D CB -0.098 40.638 40.800 -0.107 0.000 0.933 139 D HN 0.010 nan 8.370 nan 0.000 0.513 140 L N 0.570 121.750 121.223 -0.071 0.000 2.325 140 L HA 0.446 4.786 4.340 -0.000 0.000 0.278 140 L C -0.056 176.837 176.870 0.037 0.000 1.023 140 L CA -1.027 53.801 54.840 -0.021 0.000 0.811 140 L CB 2.264 44.292 42.059 -0.053 0.000 1.249 140 L HN -0.198 nan 8.230 nan 0.000 0.431 141 I N 4.162 124.752 120.570 0.033 0.000 2.297 141 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 141 I C -0.337 175.779 176.117 -0.001 0.000 1.033 141 I CA -0.181 61.127 61.300 0.014 0.000 1.253 141 I CB 0.861 38.833 38.000 -0.046 0.000 1.396 141 I HN 0.324 nan 8.210 nan 0.000 0.476 142 L N 7.349 128.565 121.223 -0.011 0.000 2.292 142 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 142 L C -0.184 176.667 176.870 -0.031 0.000 1.065 142 L CA -0.383 54.440 54.840 -0.029 0.000 0.806 142 L CB 1.004 43.041 42.059 -0.036 0.000 1.175 142 L HN 0.591 nan 8.230 nan 0.000 0.431 143 Q N 1.432 121.209 119.800 -0.039 0.000 2.413 143 Q HA 0.558 4.897 4.340 -0.000 0.000 0.276 143 Q C 0.458 176.425 176.000 -0.056 0.000 1.099 143 Q CA -0.199 55.578 55.803 -0.044 0.000 0.814 143 Q CB 2.573 31.287 28.738 -0.040 0.000 1.379 143 Q HN 0.808 nan 8.270 nan 0.000 0.436 144 G N 2.073 110.840 108.800 -0.055 0.000 2.622 144 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.307 144 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.307 144 G C 0.061 174.929 174.900 -0.052 0.000 1.226 144 G CA 0.595 45.661 45.100 -0.057 0.000 0.997 144 G HN 0.748 nan 8.290 nan 0.000 0.551 145 D N 2.023 122.389 120.400 -0.056 0.000 2.340 145 D HA 0.441 5.081 4.640 -0.000 0.000 0.220 145 D C 1.476 177.742 176.300 -0.057 0.000 1.039 145 D CA 0.876 54.846 54.000 -0.051 0.000 0.866 145 D CB -0.240 40.531 40.800 -0.048 0.000 0.913 145 D HN 0.860 nan 8.370 nan 0.000 0.523 146 A N 1.089 123.868 122.820 -0.069 0.000 2.546 146 A HA 0.368 4.688 4.320 -0.000 0.000 0.243 146 A C 0.866 178.406 177.584 -0.075 0.000 1.063 146 A CA 0.284 52.269 52.037 -0.086 0.000 0.757 146 A CB -0.056 18.885 19.000 -0.099 0.000 0.991 146 A HN 0.187 nan 8.150 nan 0.000 0.503 147 T N -0.576 113.929 114.554 -0.082 0.000 2.865 147 T HA 0.840 5.190 4.350 -0.000 0.000 0.294 147 T C -0.303 174.347 174.700 -0.084 0.000 1.119 147 T CA -0.084 61.978 62.100 -0.064 0.000 1.007 147 T CB 1.663 70.507 68.868 -0.040 0.000 1.225 147 T HN 1.219 nan 8.240 nan 0.000 0.515 148 T N -2.711 111.817 114.554 -0.043 0.000 2.906 148 T HA 0.769 5.119 4.350 -0.000 0.000 0.295 148 T C 0.998 175.721 174.700 0.039 0.000 1.075 148 T CA -0.112 61.982 62.100 -0.010 0.000 1.005 148 T CB 1.256 70.148 68.868 0.040 0.000 1.136 148 T HN 2.025 nan 8.240 nan 0.000 0.498 149 G N 1.236 110.089 108.800 0.089 0.000 2.349 149 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.213 149 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.213 149 G C 0.379 175.321 174.900 0.071 0.000 1.044 149 G CA -0.008 45.143 45.100 0.084 0.000 0.633 149 G HN 1.573 nan 8.290 nan 0.000 0.506 150 T N 1.558 116.142 114.554 0.051 0.000 2.736 150 T HA 0.384 4.734 4.350 -0.000 0.000 0.275 150 T C 0.495 175.233 174.700 0.064 0.000 0.962 150 T CA 0.696 62.823 62.100 0.045 0.000 1.214 150 T CB 0.456 69.341 68.868 0.027 0.000 0.904 150 T HN 0.613 nan 8.240 nan 0.000 0.529 151 D N 2.366 122.806 120.400 0.067 0.000 2.955 151 D HA -0.226 4.414 4.640 -0.000 0.000 0.226 151 D C 1.242 177.609 176.300 0.111 0.000 1.178 151 D CA 1.616 55.664 54.000 0.080 0.000 0.808 151 D CB -1.494 39.350 40.800 0.074 0.000 1.099 151 D HN 1.345 nan 8.370 nan 0.000 0.421 152 G N -0.532 108.345 108.800 0.128 0.000 2.160 152 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.251 152 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.251 152 G C 0.138 175.221 174.900 0.306 0.000 1.008 152 G CA 0.462 45.671 45.100 0.181 0.000 0.724 152 G HN 0.450 nan 8.290 nan 0.000 0.514 153 N N -0.932 117.915 118.700 0.245 0.000 2.453 153 N HA 0.715 5.454 4.740 -0.000 0.000 0.290 153 N C -0.735 174.753 175.510 -0.036 0.000 1.250 153 N CA -0.802 52.376 53.050 0.214 0.000 0.815 153 N CB 1.686 40.244 38.487 0.118 0.000 1.381 153 N HN 0.340 nan 8.380 nan 0.000 0.510 154 L N 0.887 121.845 121.223 -0.441 0.000 2.298 154 L HA 0.411 4.751 4.340 -0.000 0.000 0.284 154 L C -0.597 176.092 176.870 -0.302 0.000 1.013 154 L CA -0.218 54.252 54.840 -0.616 0.000 0.824 154 L CB 0.586 41.831 42.059 -1.356 0.000 1.221 154 L HN 0.300 nan 8.230 nan 0.000 0.418 155 E N 6.056 126.149 120.200 -0.177 0.000 2.046 155 E HA 0.180 4.530 4.350 -0.000 0.000 0.279 155 E C 0.706 177.236 176.600 -0.117 0.000 0.989 155 E CA -0.140 56.199 56.400 -0.102 0.000 0.798 155 E CB 1.647 31.315 29.700 -0.053 0.000 1.086 155 E HN 0.790 nan 8.360 nan 0.000 0.399 156 L N 1.592 122.742 121.223 -0.121 0.000 2.217 156 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 156 L C 1.262 178.079 176.870 -0.090 0.000 1.107 156 L CA 1.051 55.814 54.840 -0.128 0.000 0.783 156 L CB -0.015 41.955 42.059 -0.148 0.000 0.919 156 L HN 0.426 nan 8.230 nan 0.000 0.442 157 T N -3.445 111.071 114.554 -0.063 0.000 2.916 157 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 157 T C -0.029 174.651 174.700 -0.033 0.000 1.064 157 T CA -1.025 61.047 62.100 -0.046 0.000 1.011 157 T CB 1.710 70.556 68.868 -0.037 0.000 1.152 157 T HN -0.088 nan 8.240 nan 0.000 0.510 158 R N 0.671 121.154 120.500 -0.028 0.000 2.570 158 R HA 0.449 4.789 4.340 -0.000 0.000 0.277 158 R C -0.769 175.525 176.300 -0.009 0.000 1.039 158 R CA -0.223 55.865 56.100 -0.020 0.000 1.065 158 R CB 0.481 30.769 30.300 -0.020 0.000 0.964 158 R HN 0.501 nan 8.270 nan 0.000 0.428 159 V N 2.231 122.142 119.914 -0.005 0.000 2.588 159 V HA 0.137 4.257 4.120 -0.000 0.000 0.304 159 V C 0.487 176.584 176.094 0.004 0.000 1.042 159 V CA -0.861 61.442 62.300 0.005 0.000 0.877 159 V CB 1.851 33.680 31.823 0.010 0.000 0.996 159 V HN 0.967 nan 8.190 nan 0.000 0.425 160 S N 2.890 118.594 115.700 0.007 0.000 2.596 160 S HA 0.077 4.547 4.470 -0.000 0.000 0.260 160 S C 1.559 176.164 174.600 0.009 0.000 1.336 160 S CA 0.597 58.800 58.200 0.006 0.000 0.993 160 S CB 1.131 64.335 63.200 0.008 0.000 0.923 160 S HN 0.817 nan 8.310 nan 0.000 0.567 161 S N 1.169 116.873 115.700 0.007 0.000 2.441 161 S HA -0.209 4.260 4.470 -0.000 0.000 0.242 161 S C 1.309 175.917 174.600 0.013 0.000 1.018 161 S CA 1.805 60.010 58.200 0.009 0.000 0.988 161 S CB -1.212 61.992 63.200 0.008 0.000 0.778 161 S HN 0.941 nan 8.310 nan 0.000 0.498 162 N N -0.767 117.941 118.700 0.014 0.000 2.279 162 N HA 0.352 5.092 4.740 -0.000 0.000 0.226 162 N C 0.781 176.303 175.510 0.020 0.000 1.126 162 N CA 0.522 53.582 53.050 0.016 0.000 0.846 162 N CB 0.254 38.750 38.487 0.015 0.000 1.050 162 N HN 0.215 nan 8.380 nan 0.000 0.502 163 G N -0.644 108.168 108.800 0.021 0.000 2.143 163 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.248 163 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.248 163 G C -0.105 174.812 174.900 0.028 0.000 0.991 163 G CA 0.304 45.420 45.100 0.026 0.000 0.689 163 G HN 0.657 nan 8.290 nan 0.000 0.522 164 S N 1.836 117.550 115.700 0.023 0.000 2.422 164 S HA 0.687 5.157 4.470 -0.000 0.000 0.308 164 S C -1.653 172.961 174.600 0.024 0.000 1.097 164 S CA -1.085 57.130 58.200 0.025 0.000 1.099 164 S CB 1.836 65.049 63.200 0.022 0.000 0.976 164 S HN 0.266 nan 8.310 nan 0.000 0.471 165 P HA 0.190 nan 4.420 nan 0.000 0.272 165 P C -1.076 176.236 177.300 0.019 0.000 1.230 165 P CA -0.333 62.782 63.100 0.025 0.000 0.788 165 P CB 0.507 32.229 31.700 0.037 0.000 0.949 166 Q N 0.258 120.063 119.800 0.009 0.000 2.342 166 Q HA 0.497 4.836 4.340 -0.000 0.000 0.267 166 Q C 0.623 176.618 176.000 -0.008 0.000 1.038 166 Q CA -0.615 55.188 55.803 -0.001 0.000 0.832 166 Q CB 1.869 30.602 28.738 -0.009 0.000 1.323 166 Q HN 0.570 nan 8.270 nan 0.000 0.448 167 G N 0.671 109.460 108.800 -0.017 0.000 2.684 167 G HA2 0.234 4.194 3.960 -0.000 0.000 0.255 167 G HA3 0.234 4.194 3.960 -0.000 0.000 0.255 167 G C -0.080 174.791 174.900 -0.048 0.000 1.219 167 G CA 0.076 45.152 45.100 -0.040 0.000 0.901 167 G HN 0.962 nan 8.290 nan 0.000 0.548 168 S N -1.876 113.786 115.700 -0.064 0.000 3.410 168 S HA -0.185 4.285 4.470 -0.000 0.000 0.369 168 S C 0.292 174.862 174.600 -0.050 0.000 0.961 168 S CA 0.728 58.891 58.200 -0.061 0.000 1.248 168 S CB -1.885 61.277 63.200 -0.064 0.000 0.914 168 S HN 1.146 nan 8.310 nan 0.000 0.497 169 S N 0.184 115.857 115.700 -0.046 0.000 2.549 169 S HA 0.803 5.273 4.470 -0.000 0.000 0.297 169 S C -0.148 174.420 174.600 -0.053 0.000 1.115 169 S CA -0.096 58.077 58.200 -0.045 0.000 1.059 169 S CB 1.425 64.603 63.200 -0.037 0.000 1.046 169 S HN 1.330 nan 8.310 nan 0.000 0.506 170 V N 1.025 120.903 119.914 -0.059 0.000 2.841 170 V HA 1.015 5.135 4.120 -0.000 0.000 0.310 170 V C 0.132 176.179 176.094 -0.077 0.000 1.090 170 V CA -0.618 61.638 62.300 -0.073 0.000 0.930 170 V CB 1.188 32.961 31.823 -0.084 0.000 1.014 170 V HN 1.055 nan 8.190 nan 0.000 0.425 171 G N 2.686 111.432 108.800 -0.091 0.000 2.720 171 G HA2 0.796 4.756 3.960 -0.000 0.000 0.295 171 G HA3 0.796 4.756 3.960 -0.000 0.000 0.295 171 G C -1.528 173.309 174.900 -0.104 0.000 1.437 171 G CA -1.048 43.997 45.100 -0.092 0.000 0.886 171 G HN 0.789 nan 8.290 nan 0.000 0.509 172 R N -0.691 119.759 120.500 -0.084 0.000 2.774 172 R HA 0.801 5.141 4.340 -0.000 0.000 0.272 172 R C -0.948 175.324 176.300 -0.045 0.000 1.000 172 R CA -0.859 55.211 56.100 -0.050 0.000 0.906 172 R CB 2.636 32.947 30.300 0.018 0.000 1.227 172 R HN 0.844 nan 8.270 nan 0.000 0.468 173 A N 2.287 125.072 122.820 -0.057 0.000 2.357 173 A HA 0.635 4.955 4.320 -0.000 0.000 0.295 173 A C -1.381 176.218 177.584 0.024 0.000 1.121 173 A CA -0.582 51.431 52.037 -0.041 0.000 0.742 173 A CB 0.652 19.587 19.000 -0.108 0.000 1.181 173 A HN 0.392 nan 8.150 nan 0.000 0.454 174 L N 2.136 123.407 121.223 0.079 0.000 2.334 174 L HA 0.552 4.892 4.340 -0.000 0.000 0.276 174 L C -0.094 176.878 176.870 0.169 0.000 1.014 174 L CA -0.381 54.515 54.840 0.093 0.000 0.815 174 L CB 1.209 43.264 42.059 -0.007 0.000 1.268 174 L HN 0.689 nan 8.230 nan 0.000 0.428 175 F N 1.095 121.055 119.950 0.017 0.000 2.518 175 F HA 0.022 4.549 4.527 -0.000 0.000 0.359 175 F C 1.092 176.851 175.800 -0.069 0.000 1.118 175 F CA 0.114 58.004 58.000 -0.183 0.000 1.287 175 F CB 0.487 39.130 39.000 -0.595 0.000 1.132 175 F HN 0.507 nan 8.300 nan 0.000 0.587 176 Y N 4.179 123.941 120.300 -0.897 0.000 2.181 176 Y HA 0.058 4.607 4.550 -0.000 0.000 0.288 176 Y C 1.173 176.848 175.900 -0.376 0.000 1.146 176 Y CA 1.295 59.057 58.100 -0.564 0.000 1.164 176 Y CB -0.452 37.658 38.460 -0.583 0.000 0.982 176 Y HN 0.572 nan 8.280 nan 0.000 0.515 177 A N 1.299 123.958 122.820 -0.270 0.000 2.363 177 A HA 0.368 4.688 4.320 -0.000 0.000 0.270 177 A C -2.440 175.232 177.584 0.147 0.000 1.121 177 A CA -1.527 50.535 52.037 0.043 0.000 0.800 177 A CB -0.399 18.744 19.000 0.238 0.000 1.052 177 A HN 0.170 nan 8.150 nan 0.000 0.493 178 P HA 0.220 nan 4.420 nan 0.000 0.267 178 P C -0.806 176.779 177.300 0.474 0.000 1.200 178 P CA 0.050 63.295 63.100 0.241 0.000 0.772 178 P CB 0.538 32.318 31.700 0.133 0.000 0.855 179 V N 2.678 122.854 119.914 0.435 0.000 2.487 179 V HA 0.177 4.297 4.120 -0.000 0.000 0.298 179 V C 0.151 176.251 176.094 0.010 0.000 1.028 179 V CA -0.489 61.987 62.300 0.294 0.000 0.860 179 V CB 1.060 33.004 31.823 0.203 0.000 0.991 179 V HN 0.580 nan 8.190 nan 0.000 0.427 180 H N 3.872 122.590 119.070 -0.586 0.000 3.224 180 H HA 0.185 4.741 4.556 -0.000 0.000 0.265 180 H C 0.879 175.916 175.328 -0.486 0.000 1.461 180 H CA -0.441 54.876 56.048 -1.219 0.000 1.509 180 H CB 0.726 29.648 29.762 -1.399 0.000 1.686 180 H HN 0.652 nan 8.280 nan 0.000 0.514 181 I N 5.615 126.046 120.570 -0.232 0.000 2.617 181 I HA -0.054 4.116 4.170 -0.000 0.000 0.256 181 I C 0.160 176.341 176.117 0.107 0.000 1.167 181 I CA 0.602 61.910 61.300 0.014 0.000 1.469 181 I CB 0.095 38.142 38.000 0.079 0.000 1.098 181 I HN 0.555 nan 8.210 nan 0.000 0.436 182 W N -0.658 120.566 121.300 -0.128 0.000 3.025 182 W HA 0.636 5.296 4.660 -0.000 0.000 0.343 182 W C -1.137 175.215 176.519 -0.278 0.000 1.246 182 W CA -0.773 56.489 57.345 -0.138 0.000 1.178 182 W CB 0.846 30.308 29.460 0.003 0.000 1.463 182 W HN -0.197 nan 8.180 nan 0.000 0.578 183 E N 0.303 120.670 120.200 0.279 0.000 2.354 183 E HA 0.253 4.603 4.350 -0.000 0.000 0.283 183 E C 0.071 176.873 176.600 0.338 0.000 0.938 183 E CA -0.354 56.160 56.400 0.191 0.000 0.777 183 E CB 2.630 32.211 29.700 -0.198 0.000 1.222 183 E HN 0.370 nan 8.360 nan 0.000 0.423 184 S N 0.912 116.836 115.700 0.372 0.000 2.359 184 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 184 S C 1.679 176.351 174.600 0.119 0.000 1.035 184 S CA 1.795 60.129 58.200 0.223 0.000 1.018 184 S CB -0.250 63.076 63.200 0.211 0.000 0.876 184 S HN 0.647 nan 8.310 nan 0.000 0.448 185 S N 1.374 117.137 115.700 0.105 0.000 2.607 185 S HA 0.426 4.895 4.470 -0.000 0.000 0.224 185 S C 0.527 175.151 174.600 0.040 0.000 0.969 185 S CA 0.035 58.273 58.200 0.064 0.000 0.927 185 S CB -0.390 62.849 63.200 0.064 0.000 0.772 185 S HN 0.483 nan 8.310 nan 0.000 0.533 186 A N 0.863 123.707 122.820 0.040 0.000 2.363 186 A HA 0.614 4.934 4.320 -0.000 0.000 0.270 186 A C 1.176 178.766 177.584 0.010 0.000 1.121 186 A CA -0.604 51.441 52.037 0.014 0.000 0.800 186 A CB 0.649 19.650 19.000 0.002 0.000 1.052 186 A HN 0.232 nan 8.150 nan 0.000 0.493 187 V N 2.266 122.176 119.914 -0.006 0.000 2.407 187 V HA -0.035 4.084 4.120 -0.000 0.000 0.245 187 V C 0.458 176.538 176.094 -0.025 0.000 1.041 187 V CA 1.473 63.763 62.300 -0.018 0.000 1.040 187 V CB -0.323 31.484 31.823 -0.028 0.000 0.671 187 V HN 0.614 nan 8.190 nan 0.000 0.455 188 V N -0.439 119.460 119.914 -0.024 0.000 2.623 188 V HA 0.838 4.958 4.120 -0.000 0.000 0.304 188 V C -0.489 175.601 176.094 -0.006 0.000 1.054 188 V CA -0.576 61.706 62.300 -0.031 0.000 0.882 188 V CB 1.396 33.188 31.823 -0.050 0.000 1.002 188 V HN 0.201 nan 8.190 nan 0.000 0.424 189 A N 3.380 126.216 122.820 0.028 0.000 2.331 189 A HA 0.980 5.300 4.320 -0.000 0.000 0.320 189 A C -0.091 177.548 177.584 0.092 0.000 1.138 189 A CA -0.318 51.772 52.037 0.088 0.000 0.790 189 A CB 1.577 20.684 19.000 0.179 0.000 1.206 189 A HN 1.313 nan 8.150 nan 0.000 0.470 190 S N 0.859 116.613 115.700 0.090 0.000 2.564 190 S HA 0.899 5.368 4.470 -0.000 0.000 0.274 190 S C -0.788 173.897 174.600 0.143 0.000 1.124 190 S CA -0.669 57.548 58.200 0.029 0.000 0.869 190 S CB 1.382 64.529 63.200 -0.089 0.000 1.105 190 S HN 1.731 nan 8.310 nan 0.000 0.472 191 F N -0.619 119.371 119.950 0.066 0.000 2.619 191 F HA 0.883 5.410 4.527 -0.000 0.000 0.308 191 F C -1.714 174.049 175.800 -0.062 0.000 1.097 191 F CA -1.013 56.945 58.000 -0.070 0.000 0.953 191 F CB 1.054 40.112 39.000 0.096 0.000 1.287 191 F HN 0.772 nan 8.300 nan 0.000 0.446 192 D N 1.282 121.678 120.400 -0.006 0.000 2.661 192 D HA 0.770 5.409 4.640 -0.000 0.000 0.228 192 D C -1.575 174.708 176.300 -0.028 0.000 1.183 192 D CA -0.912 53.090 54.000 0.004 0.000 0.844 192 D CB 2.169 42.919 40.800 -0.083 0.000 1.555 192 D HN 0.945 nan 8.370 nan 0.000 0.453 193 A N 0.909 123.746 122.820 0.028 0.000 2.449 193 A HA 0.781 5.101 4.320 -0.000 0.000 0.302 193 A C -0.897 176.718 177.584 0.052 0.000 1.048 193 A CA -0.690 51.350 52.037 0.005 0.000 0.708 193 A CB 2.041 20.791 19.000 -0.417 0.000 1.274 193 A HN 0.492 nan 8.150 nan 0.000 0.410 194 T N 1.945 116.596 114.554 0.161 0.000 2.861 194 T HA 0.729 5.079 4.350 -0.000 0.000 0.287 194 T C -1.003 173.941 174.700 0.407 0.000 1.003 194 T CA -0.133 62.021 62.100 0.091 0.000 0.977 194 T CB 0.730 69.620 68.868 0.037 0.000 0.996 194 T HN 0.945 nan 8.240 nan 0.000 0.448 195 F N -0.368 119.662 119.950 0.133 0.000 2.601 195 F HA 0.795 5.321 4.527 -0.000 0.000 0.309 195 F C -0.176 175.732 175.800 0.179 0.000 1.089 195 F CA -1.169 56.981 58.000 0.250 0.000 0.940 195 F CB 1.060 40.198 39.000 0.230 0.000 1.273 195 F HN 0.510 nan 8.300 nan 0.000 0.450 196 T N 0.803 115.573 114.554 0.360 0.000 2.824 196 T HA 0.795 5.144 4.350 -0.000 0.000 0.280 196 T C -0.957 173.949 174.700 0.343 0.000 0.995 196 T CA -0.527 61.666 62.100 0.155 0.000 1.009 196 T CB 1.330 70.236 68.868 0.063 0.000 0.955 196 T HN 0.872 nan 8.240 nan 0.000 0.452 197 F N 1.351 121.422 119.950 0.200 0.000 2.599 197 F HA 0.826 5.353 4.527 -0.000 0.000 0.311 197 F C -1.673 174.248 175.800 0.203 0.000 1.076 197 F CA -1.947 56.198 58.000 0.241 0.000 0.937 197 F CB 1.547 40.745 39.000 0.329 0.000 1.282 197 F HN 0.558 nan 8.300 nan 0.000 0.460 198 L N 4.214 125.631 121.223 0.322 0.000 2.442 198 L HA 0.570 4.910 4.340 -0.000 0.000 0.261 198 L C -1.450 175.605 176.870 0.309 0.000 1.000 198 L CA -1.108 53.880 54.840 0.247 0.000 0.882 198 L CB 0.799 42.948 42.059 0.150 0.000 1.207 198 L HN 0.707 nan 8.230 nan 0.000 0.443 199 I N 4.624 125.441 120.570 0.411 0.000 2.297 199 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 199 I C 0.076 176.308 176.117 0.191 0.000 1.033 199 I CA -0.148 61.334 61.300 0.304 0.000 1.253 199 I CB 0.764 38.986 38.000 0.370 0.000 1.396 199 I HN 0.506 nan 8.210 nan 0.000 0.476 200 K N 4.269 124.747 120.400 0.130 0.000 2.426 200 K HA 0.486 4.806 4.320 -0.000 0.000 0.254 200 K C -1.058 175.584 176.600 0.070 0.000 0.936 200 K CA -0.423 55.914 56.287 0.083 0.000 0.801 200 K CB 1.841 34.383 32.500 0.071 0.000 1.139 200 K HN 0.459 nan 8.250 nan 0.000 0.424 201 S N 4.597 120.330 115.700 0.054 0.000 2.530 201 S HA 0.329 4.799 4.470 -0.000 0.000 0.322 201 S C -1.675 172.952 174.600 0.046 0.000 1.085 201 S CA -1.955 56.278 58.200 0.055 0.000 1.096 201 S CB 1.114 64.345 63.200 0.051 0.000 0.988 201 S HN 0.512 nan 8.310 nan 0.000 0.466 202 P HA -0.107 nan 4.420 nan 0.000 0.218 202 P C 0.175 177.497 177.300 0.036 0.000 1.146 202 P CA 1.193 64.316 63.100 0.038 0.000 0.813 202 P CB 0.172 31.896 31.700 0.039 0.000 0.778 203 D N -1.244 119.185 120.400 0.049 0.000 2.349 203 D HA 0.051 4.691 4.640 -0.000 0.000 0.214 203 D C 0.305 176.633 176.300 0.047 0.000 1.063 203 D CA 0.108 54.136 54.000 0.048 0.000 0.847 203 D CB -0.171 40.671 40.800 0.070 0.000 0.933 203 D HN -0.077 nan 8.370 nan 0.000 0.513 204 S N 0.595 116.318 115.700 0.039 0.000 3.491 204 S HA -0.270 4.200 4.470 -0.000 0.000 0.371 204 S C 0.070 174.709 174.600 0.066 0.000 0.980 204 S CA 0.534 58.750 58.200 0.027 0.000 1.204 204 S CB -1.649 61.554 63.200 0.005 0.000 0.915 204 S HN 0.497 nan 8.310 nan 0.000 0.482 205 H N 0.534 119.574 119.070 -0.050 0.000 2.379 205 H HA 0.344 4.900 4.556 -0.000 0.000 0.229 205 H C -2.526 172.769 175.328 -0.054 0.000 1.423 205 H CA -1.524 54.456 56.048 -0.114 0.000 1.375 205 H CB 0.683 30.300 29.762 -0.242 0.000 1.592 205 H HN 0.182 nan 8.280 nan 0.000 0.507 206 P HA 0.417 nan 4.420 nan 0.000 0.275 206 P C -0.885 176.433 177.300 0.031 0.000 1.227 206 P CA -0.271 62.820 63.100 -0.014 0.000 0.781 206 P CB 2.052 33.749 31.700 -0.005 0.000 0.906 207 A N 2.181 125.045 122.820 0.073 0.000 2.594 207 A HA 0.509 4.829 4.320 -0.000 0.000 0.295 207 A C -0.432 177.182 177.584 0.051 0.000 1.071 207 A CA -0.417 51.665 52.037 0.074 0.000 0.685 207 A CB 1.030 19.993 19.000 -0.061 0.000 1.285 207 A HN 0.402 nan 8.150 nan 0.000 0.405 208 D N -0.552 119.876 120.400 0.047 0.000 2.473 208 D HA 0.451 5.091 4.640 -0.000 0.000 0.230 208 D C 0.603 176.959 176.300 0.094 0.000 1.097 208 D CA 1.337 55.385 54.000 0.080 0.000 0.861 208 D CB 1.095 41.920 40.800 0.042 0.000 1.114 208 D HN 1.263 nan 8.370 nan 0.000 0.500 209 G N -0.052 108.788 108.800 0.067 0.000 2.359 209 G HA2 0.190 4.150 3.960 -0.000 0.000 0.314 209 G HA3 0.190 4.150 3.960 -0.000 0.000 0.314 209 G C -1.703 173.200 174.900 0.005 0.000 1.364 209 G CA -1.004 44.135 45.100 0.065 0.000 0.978 209 G HN 0.017 nan 8.290 nan 0.000 0.615 210 I N 0.268 120.818 120.570 -0.034 0.000 2.693 210 I HA 0.765 4.935 4.170 -0.000 0.000 0.303 210 I C 0.451 176.530 176.117 -0.064 0.000 1.025 210 I CA -1.026 60.221 61.300 -0.089 0.000 1.086 210 I CB 2.182 40.104 38.000 -0.130 0.000 1.268 210 I HN 1.010 nan 8.210 nan 0.000 0.440 211 A N 4.066 126.836 122.820 -0.083 0.000 2.414 211 A HA 0.681 5.001 4.320 -0.000 0.000 0.306 211 A C -1.352 176.230 177.584 -0.003 0.000 1.054 211 A CA -0.413 51.632 52.037 0.014 0.000 0.724 211 A CB 1.292 20.302 19.000 0.016 0.000 1.267 211 A HN 0.567 nan 8.150 nan 0.000 0.418 212 F N 3.412 123.384 119.950 0.037 0.000 2.411 212 F HA 0.680 5.206 4.527 -0.000 0.000 0.350 212 F C -0.702 175.207 175.800 0.182 0.000 1.114 212 F CA -1.090 56.934 58.000 0.040 0.000 1.135 212 F CB 0.479 39.627 39.000 0.246 0.000 1.120 212 F HN 0.541 nan 8.300 nan 0.000 0.495 213 F N 5.350 124.731 119.950 -0.949 0.000 2.603 213 F HA 0.840 5.367 4.527 -0.000 0.000 0.317 213 F C -1.840 173.485 175.800 -0.791 0.000 1.066 213 F CA -1.868 55.718 58.000 -0.691 0.000 0.941 213 F CB 1.048 39.812 39.000 -0.394 0.000 1.291 213 F HN 0.246 nan 8.300 nan 0.000 0.472 214 I N 2.346 122.715 120.570 -0.334 0.000 2.498 214 I HA 0.628 4.798 4.170 -0.000 0.000 0.290 214 I C -0.655 175.464 176.117 0.003 0.000 1.032 214 I CA -0.510 60.623 61.300 -0.279 0.000 1.073 214 I CB 2.182 40.044 38.000 -0.230 0.000 1.251 214 I HN 0.892 nan 8.210 nan 0.000 0.426 215 S N 3.696 119.406 115.700 0.017 0.000 2.651 215 S HA 0.515 4.984 4.470 -0.000 0.000 0.279 215 S C -0.843 173.783 174.600 0.044 0.000 1.148 215 S CA -1.164 57.087 58.200 0.084 0.000 0.837 215 S CB 1.418 64.735 63.200 0.196 0.000 1.138 215 S HN 0.650 nan 8.310 nan 0.000 0.478 216 N N 0.566 119.293 118.700 0.045 0.000 2.292 216 N HA -0.050 4.689 4.740 -0.000 0.000 0.242 216 N C 1.036 176.558 175.510 0.020 0.000 1.243 216 N CA -0.088 52.984 53.050 0.036 0.000 0.851 216 N CB 0.162 38.664 38.487 0.025 0.000 1.093 216 N HN 0.706 nan 8.380 nan 0.000 0.450 217 I N 0.068 120.644 120.570 0.011 0.000 2.264 217 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 217 I C 1.248 177.338 176.117 -0.046 0.000 1.111 217 I CA 1.656 62.945 61.300 -0.019 0.000 1.382 217 I CB -0.317 37.664 38.000 -0.032 0.000 1.060 217 I HN 0.625 nan 8.210 nan 0.000 0.418 218 D N -0.262 120.114 120.400 -0.040 0.000 2.358 218 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 218 D C 0.766 177.043 176.300 -0.037 0.000 1.123 218 D CA -0.058 53.912 54.000 -0.050 0.000 0.833 218 D CB -0.316 40.453 40.800 -0.051 0.000 0.946 218 D HN -0.030 nan 8.370 nan 0.000 0.505 219 S N 0.424 116.113 115.700 -0.017 0.000 2.593 219 S HA 0.192 4.662 4.470 -0.000 0.000 0.300 219 S C 0.241 174.822 174.600 -0.032 0.000 1.267 219 S CA -0.010 58.180 58.200 -0.017 0.000 1.065 219 S CB -0.000 63.224 63.200 0.041 0.000 0.807 219 S HN 0.493 nan 8.310 nan 0.000 0.499 220 S N 4.540 120.200 115.700 -0.065 0.000 2.667 220 S HA 0.597 5.067 4.470 -0.000 0.000 0.292 220 S C -0.369 174.157 174.600 -0.122 0.000 1.126 220 S CA -1.087 57.067 58.200 -0.076 0.000 0.881 220 S CB 0.673 63.835 63.200 -0.063 0.000 1.132 220 S HN 0.662 nan 8.310 nan 0.000 0.492 221 I N 2.620 123.115 120.570 -0.125 0.000 2.662 221 I HA 0.173 4.343 4.170 -0.000 0.000 0.285 221 I C -2.089 173.955 176.117 -0.122 0.000 1.161 221 I CA -1.373 59.835 61.300 -0.153 0.000 1.415 221 I CB 0.020 37.944 38.000 -0.126 0.000 1.385 221 I HN 0.469 nan 8.210 nan 0.000 0.552 222 P HA 0.045 nan 4.420 nan 0.000 0.268 222 P C -0.278 176.981 177.300 -0.068 0.000 1.205 222 P CA -0.232 62.814 63.100 -0.090 0.000 0.771 222 P CB 0.508 32.155 31.700 -0.087 0.000 0.858 223 S N 1.769 117.440 115.700 -0.049 0.000 2.593 223 S HA 0.224 4.694 4.470 -0.000 0.000 0.300 223 S C 1.334 175.913 174.600 -0.035 0.000 1.267 223 S CA 1.172 59.348 58.200 -0.040 0.000 1.065 223 S CB -0.937 62.245 63.200 -0.030 0.000 0.807 223 S HN 0.911 nan 8.310 nan 0.000 0.499 224 G N 3.139 111.917 108.800 -0.037 0.000 2.393 224 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.299 224 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.299 224 G C 0.411 175.294 174.900 -0.029 0.000 0.990 224 G CA 0.512 45.592 45.100 -0.033 0.000 1.118 224 G HN 1.178 nan 8.290 nan 0.000 0.513 225 S N -1.161 114.515 115.700 -0.041 0.000 2.588 225 S HA 0.444 4.913 4.470 -0.000 0.000 0.245 225 S C 1.102 175.673 174.600 -0.048 0.000 1.021 225 S CA 0.633 58.811 58.200 -0.038 0.000 1.006 225 S CB 0.266 63.429 63.200 -0.062 0.000 0.830 225 S HN 1.325 nan 8.310 nan 0.000 0.468 226 T N -1.083 113.442 114.554 -0.048 0.000 2.667 226 T HA 0.581 4.930 4.350 -0.000 0.000 0.305 226 T C 1.355 176.033 174.700 -0.038 0.000 1.022 226 T CA 0.156 62.227 62.100 -0.049 0.000 0.995 226 T CB -0.375 68.462 68.868 -0.053 0.000 1.026 226 T HN 1.396 nan 8.240 nan 0.000 0.527 227 G N 1.717 110.490 108.800 -0.045 0.000 2.582 227 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.288 227 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.288 227 G C 0.773 175.673 174.900 0.001 0.000 1.247 227 G CA 0.914 45.989 45.100 -0.041 0.000 0.972 227 G HN 1.243 nan 8.290 nan 0.000 0.557 228 R N 0.186 120.703 120.500 0.028 0.000 2.261 228 R HA 0.067 4.407 4.340 -0.000 0.000 0.236 228 R C 2.304 178.648 176.300 0.074 0.000 1.141 228 R CA 2.026 58.173 56.100 0.078 0.000 1.001 228 R CB -0.430 29.925 30.300 0.092 0.000 0.866 228 R HN 0.450 nan 8.270 nan 0.000 0.468 229 L N 0.736 121.991 121.223 0.054 0.000 2.592 229 L HA 0.221 4.561 4.340 -0.000 0.000 0.227 229 L C 0.559 177.463 176.870 0.058 0.000 1.127 229 L CA -0.039 54.853 54.840 0.087 0.000 0.884 229 L CB -0.100 42.001 42.059 0.070 0.000 1.065 229 L HN 0.212 nan 8.230 nan 0.000 0.457 230 L N 0.486 121.715 121.223 0.009 0.000 4.179 230 L HA -0.301 4.039 4.340 -0.000 0.000 0.418 230 L C 1.190 177.982 176.870 -0.129 0.000 1.168 230 L CA 0.395 55.212 54.840 -0.037 0.000 0.972 230 L CB -2.306 39.751 42.059 -0.004 0.000 2.005 230 L HN 0.551 nan 8.230 nan 0.000 0.935 231 G N -1.010 107.707 108.800 -0.138 0.000 2.166 231 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 231 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 231 G C 0.678 175.356 174.900 -0.369 0.000 0.986 231 G CA 0.640 45.610 45.100 -0.218 0.000 0.683 231 G HN 0.451 nan 8.290 nan 0.000 0.527 232 L N -2.499 118.492 121.223 -0.386 0.000 2.500 232 L HA 0.493 4.832 4.340 -0.000 0.000 0.219 232 L C 0.640 177.011 176.870 -0.832 0.000 1.057 232 L CA 0.376 54.779 54.840 -0.728 0.000 0.854 232 L CB 0.216 41.791 42.059 -0.806 0.000 1.078 232 L HN 0.141 nan 8.230 nan 0.000 0.480 233 F N -0.626 119.243 119.950 -0.135 0.000 2.588 233 F HA 0.385 4.911 4.527 -0.000 0.000 0.310 233 F C -1.803 173.953 175.800 -0.073 0.000 1.082 233 F CA -1.874 56.073 58.000 -0.089 0.000 0.929 233 F CB 1.165 40.127 39.000 -0.064 0.000 1.254 233 F HN -0.320 nan 8.300 nan 0.000 0.455 234 P HA 0.039 nan 4.420 nan 0.000 0.231 234 P C -0.754 176.577 177.300 0.052 0.000 1.168 234 P CA 1.054 64.185 63.100 0.052 0.000 0.779 234 P CB 0.363 32.084 31.700 0.035 0.000 0.844 235 D N -2.145 118.301 120.400 0.077 0.000 2.768 235 D HA 0.438 5.078 4.640 -0.000 0.000 0.327 235 D C -0.328 175.979 176.300 0.013 0.000 1.302 235 D CA -0.889 53.132 54.000 0.034 0.000 0.897 235 D CB -0.126 40.683 40.800 0.014 0.000 1.420 235 D HN -0.183 nan 8.370 nan 0.000 0.494 236 A N -0.489 122.316 122.820 -0.026 0.000 2.423 236 A HA 0.254 4.574 4.320 -0.000 0.000 0.246 236 A C 0.313 177.836 177.584 -0.100 0.000 1.278 236 A CA -0.355 51.641 52.037 -0.069 0.000 0.903 236 A CB -0.884 18.094 19.000 -0.036 0.000 0.997 236 A HN 0.392 nan 8.150 nan 0.000 0.510 237 N N 0.000 118.649 118.700 -0.084 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.000 53.050 -0.084 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667